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Garnet |
| |
Griffen D T, Hatch D M, Phillips W R, Kulaksiz S |
 |
American Mineralogist 77 (1992) 399-406 |
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Crystal chemistry and symmetry of a birefringent tetragonal |
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pyralspite75-grandite25 garnet |
|
_database_code_amcsd 0001447 |
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11.6207 11.6207 11.6230 90 90 90 *I4_1/acd |
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.5 .25 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe1 .1249 0 .25 .63 0.0076 0.0134 0.0130 0 0 0.0012 |
|
Ca1 .1249 0 .25 .25 0.0076 0.0134 0.0130 0 0 0.0012 |
|
Mg1 .1249 0 .25 .08 0.0076 0.0134 0.0130 0 0 0.0012 |
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Mn1 .1249 0 .25 .03 0.0076 0.0134 0.0130 0 0 0.0012 |
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Fe2 0 .25 .125 .63 0.0128 0.0128 0.0068 0.0016 0 0 |
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Ca2 0 .25 .125 .25 0.0128 0.0128 0.0068 0.0016 0 0 |
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Mg2 0 .25 .125 .08 0.0128 0.0128 0.0068 0.0016 0 0 |
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Mn2 0 .25 .125 .03 0.0128 0.0128 0.0068 0.0016 0 0 |
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AlY 0 0 0 0.0081 0.0084 0.0083 0.0001 -.0006 -.0005 |
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Si1 .3749 0 .25 0.0106 0.0091 0.0089 0 0 -.0001 |
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Si3 0 .25 .375 0.0086 0.0086 0.0111 0 0 0 |
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O1 .2848 .0973 .2025 0.0126 0.0126 0.0116 0.0009 -.0020 0.0001 |
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O2 .0977 .2024 .2851 0.0114 0.0114 0.0133 0.0010 0.0002 -.0009 |
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O3 .2024 .2847 .0976 0.0136 0.0118 0.0113 -.0005 0.0007 0.0001 |
|
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Ilvaite |
 |
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 295 K |
|
_database_code_amcsd 0007453 |
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13.0387 8.8204 5.8640 90 90.266 90 P2_1/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeAo .89019 .04983 .00727 .0072 .0067 .0064 .0086 -.0002 -.0003 .0006 |
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FeAm .89004 .05172 .49272 .0067 .0060 .0061 .0080 -.0002 .0003 -.0004 |
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FeB .94063 .73996 .24886 .0076 .0081 .0061 .0087 -.0007 -.0001 -.0003 |
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Ca .81296 .37035 .75267 .0077 .0066 .0060 .0107 .0006 .0000 -.0001 |
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Si1 .95955 .36831 .24296 .0052 .0054 .0047 .0057 .0000 .0003 .0002 |
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Si2 .67949 .22724 .25156 .0053 .0047 .0055 .0058 .0002 .0001 .0001 |
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O1 .00986 .02900 .73935 .0102 .0079 .0095 .0134 .0017 -.0005 -.0002 |
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O2o .93712 .27206 .01614 .0076 .0090 .0069 .0072 -.0009 -.0003 -.0014 |
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O2m .93547 .27264 .48315 .0080 .0089 .0075 .0077 -.0011 -.0006 .0006 |
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O3 .77717 .10951 .25521 .0072 .0057 .0064 .0097 .0017 .0003 -.0001 |
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O4o .67137 .32852 .01910 .0078 .0087 .0069 .0079 .0000 .0004 .0007 |
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O4m .67068 .33130 .48206 .0080 .0086 .0075 .0080 .0000 .0005 -.0020 |
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O5 .58481 .10087 .25308 .0074 .0051 .0064 .0107 .0001 .0001 -.0017 |
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O6 .60193 .02508 .75216 .0104 .0075 .0065 .0174 -.0022 .0004 .0008 |
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OH7 .79767 .10973 .74510 .0077 .0069 .0082 .0081 .0011 .0009 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 320 K |
|
_database_code_amcsd 0007454 |
|
13.0398 8.8217 5.8644 90 90.244 90 P2_1/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeAo .89024 .05003 .00716 .0079 .0074 .0073 .0091 -.0001 -.0005 .0007 |
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FeAm .89007 .05154 .49299 .0076 .0072 .0068 .0088 -.0001 .0003 -.0007 |
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FeB .94058 .73980 .24900 .0085 .0089 .0070 .0096 -.0007 -.0001 -.0001 |
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Ca .81289 .37050 .75215 .0086 .0076 .0068 .0114 .0005 -.0001 .0000 |
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Si1 .95949 .36835 .24943 .0060 .0064 .0059 .0058 .0001 -.0001 -.0001 |
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Si2 .67946 .22724 .25129 .0059 .0060 .0055 .0063 .0006 .0001 -.0001 |
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O1 .00994 .02927 .74147 .0108 .0087 .0091 .0149 .0016 -.0010 .0002 |
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O2o .93690 .27210 .01664 .0084 .0095 .0089 .0070 -.0020 -.0012 .0018 |
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O2m .93553 .27220 .48305 .0080 .0096 .0071 .0074 -.0017 .0005 .0013 |
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O3 .77724 .10954 .25435 .0094 .0082 .0068 .0104 .0016 -.0003 -.0006 |
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O4o .67128 .32886 .01924 .0089 .0099 .0078 .0090 -.0005 -.0001 .0004 |
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O4m .67086 .33099 .48207 .0090 .0114 .0070 .0086 .0021 -.0005 -.0016 |
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O5 .58489 .10080 .25203 .0082 .0054 .0074 .0121 .0002 -.0004 -.0008 |
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O6 .60183 .02472 .75188 .0112 .0098 .0073 .0166 -.0018 .0002 .0003 |
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OH7 .79822 .10942 .74629 .0086 .0078 .0090 .0091 .0004 -.0004 .0008 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 340 K |
|
_database_code_amcsd 0007455 |
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13.0466 8.8268 5.8647 90 90.124 90 P2_1/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeAo .89022 .05037 .00712 .0084 .0082 .0083 .0088 -.0001 -.0005 .0006 |
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FeAm .89011 .05127 .49289 .0081 .0080 .0079 .0085 -.0002 .0005 -.0008 |
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FeB .94053 .73975 .24935 .0089 .0097 .0081 .0091 -.0006 -.0001 -.0002 |
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Ca .81296 .37036 .75122 .0091 .0086 .0077 .0113 .0008 -.0001 -.0001 |
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Si1 .95950 .36829 .24980 .0060 .0065 .0061 .0055 .0001 -.0002 -.0002 |
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Si2 .67950 .22704 .25058 .0063 .0065 .0065 .0059 .0005 -.0003 .0000 |
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O1 .01030 .02886 .74514 .0118 .0101 .0106 .0149 .0025 -.0006 .0014 |
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O2o .93663 .27240 .01596 .0085 .0097 .0097 .0062 -.0014 .0001 -.0012 |
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O2m .93591 .27184 .48365 .0086 .0110 .0097 .0053 -.0012 -.0002 .0015 |
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O3 .77721 .10951 .25205 .0086 .0079 .0081 .0101 .001 .0003 .0001 |
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O4o .67103 .32924 .01881 .0091 .0105 .0092 .0077 .0002 .0004 .0006 |
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O4m .67094 .33020 .48194 .0093 .0112 .0094 .0076 .0007 -.0005 -.0020 |
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O5 .58484 .10095 .25066 .0089 .0079 .0089 .0099 .0011 -.0003 .0001 |
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O6 .60165 .02469 .75094 .0116 .0103 .0093 .0154 -.0024 .0005 .0007 |
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OH7 .79813 .10918 .74803 .0087 .0091 .0088 .0085 .0006 -.0003 -.0008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 360 K |
|
_database_code_amcsd 0007456 |
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13.0497 8.8291 5.8652 90 90.029 90 P2_1/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeAo .89027 .05067 .00689 .0095 .0109 .0087 .0090 -.0001 -.0008 .0009 |
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FeAm .89017 .05094 .49302 .0092 .0107 .0085 .0086 -.0003 .0004 -.0005 |
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FeB .94047 .73949 .24974 .0102 .0128 .0087 .0093 -.0007 -.0003 -.0002 |
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Ca .81298 .37052 .75032 .0102 .0112 .0082 .0114 .0010 -.0006 .0000 |
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Si1 .95956 .36835 .24987 .0069 .0089 .0068 .0052 .0000 -.0002 -.0004 |
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Si2 .67949 .22708 .25028 .0072 .0092 .0071 .0055 .0003 -.0004 .0003 |
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O1 .00982 .02881 .74902 .0137 .0146 .0116 .0149 .0004 .0000 -.0003 |
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O2o .93645 .27245 .01641 .0093 .0124 .0102 .0053 -.0013 .0006 -.0014 |
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O2m .93615 .27195 .48393 .0090 .0121 .0102 .0049 -.0005 -.0008 .0015 |
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O3 .77704 .10967 .25046 .0096 .0102 .0092 .0097 .0019 -.0005 -.0006 |
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O4o .67093 .32970 .01853 .0096 .0117 .0091 .0082 .0003 .0000 .0013 |
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O4m .67097 .32959 .48165 .0104 .0127 .0110 .0076 .0008 -.0001 -.0026 |
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O5 .58527 .10120 .25028 .0094 .0105 .0071 .0109 .0017 .0004 -.0006 |
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O6 .60194 .02447 .74977 .0128 .0129 .0102 .0154 -.0028 -.0003 -.0004 |
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OH7 .79794 .10926 .74962 .0097 .0113 .0090 .0090 .0014 .0007 .0010 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 380 K |
|
_database_code_amcsd 0007457 |
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13.05330 8.83450 5.86740 90 90 90 Pnam |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeAo .89027 .05075 .00665 .0089 .0087 .0087 .0094 -.0001 -.0007 .0008 |
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FeB .94035 .73943 .25 .0095 .0106 .0086 .0095 -.0006 0 0 |
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Ca .81299 .37056 .75 .0097 .0089 .0082 .0121 .0007 0 0 |
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Si1 .95958 .36809 .25 .0063 .0068 .0067 .0055 .0001 0 0 |
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Si2 .67942 .22704 .25 .0063 .0067 .0068 .0057 .0006 0 0 |
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O1 .01020 .02930 .75 .0131 .0137 .0112 .0144 .0003 0 0 |
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O2o .93631 .27187 .01664 .0091 .0104 .0098 .0072 -.0013 -.0001 -.0017 |
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O3 .77705 .10968 .25 .0094 .0097 .0088 .0097 .0011 0 0 |
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O4o .67107 .32947 .01850 .0098 .0107 .0108 .0080 .0001 .0004 .0016 |
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O5 .58481 .10132 .25 .0089 .0083 .0091 .0095 .0005 0 0 |
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O6 .60190 .02427 .75 .0127 .0116 .0089 .0177 -.0029 0 0 |
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OH7 .79761 .10879 .75 .0088 .0090 .0094 .0081 .0015 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 400 K |
|
_database_code_amcsd 0007458 |
|
13.0531 8.8344 5.8692 90 90 90 Pnam |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89033 .05069 .00646 .0093 .0093 .0090 .0097 -.0002 -.0008 .0010 |
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FeB .94032 .73939 .25 .0101 .0111 .0090 .0104 -.0007 0 0 |
|
Ca .81294 .37062 .75 .0102 .0095 .0085 .0127 .0009 0 0 |
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Si1 .95960 .36816 .25 .0065 .0071 .0068 .0059 0 0 0 |
|
Si2 .67956 .22704 .25 .0067 .0072 .0069 .0062 .0008 0 0 |
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O1 .01034 .02908 .75 .0131 .0139 .0113 .0143 .0014 0 0 |
|
O2o .93618 .27203 .01676 .0094 .0120 .0093 .0071 -.0023 -.0007 -.0019 |
|
O3 .77722 .10929 .25 .0094 .0076 .0094 .0113 .0020 0 0 |
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O4o .67096 .32975 .01886 .0104 .0118 .0098 .0098 .0006 .0007 .0015 |
|
O5 .58469 .10115 .25 .0092 .0076 .0084 .0118 .0005 0 0 |
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O6 .60171 .02444 .75 .0133 .0122 .0096 .0183 -.0027 0 0 |
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OH7 .79764 .10918 .75 .0095 .0105 .0095 .0088 .0005 0 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 294 K |
|
_database_code_amcsd 0007503 |
|
7.0722 8.7302 6.5672 90 113.840 90 P2_1/a |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .2421 .4185 .2511 .01135 .00196 .00375 0 -.00030 .00005 |
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Ti .5137 .2540 .7496 .00574 .00194 .00246 .00034 .00073 -.00034 |
|
Si .7483 .4327 .2491 .00282 .00087 .00102 .00015 .00034 .00032 |
|
O1 .7494 .3219 .7491 .00337 .00241 .00554 .00023 .00183 .00011 |
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O2A .9097 .3161 .4332 .00602 .00293 .00239 .00054 .00083 .00032 |
|
O2B .0881 .1849 .0644 .00561 .00298 .00300 .00028 .00090 .00025 |
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O3A .3829 .4609 .6456 .00569 .00155 .00496 .00087 .00197 .00097 |
|
O3B .6191 .0399 .8532 .00541 .00156 .00670 .00076 .00274 .00138 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 350 K |
|
_database_code_amcsd 0007504 |
|
7.0746 8.7373 6.5723 90 113.811 90 P2_1/a |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .2429 .4186 .2513 .01219 .00193 .00499 .00019 -.00037 .00006 |
|
Ti .5127 .2536 .7496 .00429 .00183 .00343 .00028 .00101 .00004 |
|
Si .7485 .4327 .2491 .00282 .00095 .00223 -.00004 .00068 -.00002 |
|
O1 .7488 .3213 .7491 .00378 .00231 .00835 .00041 .00300 .00024 |
|
O2A .9103 .3159 .4343 .00646 .00299 .00298 .00018 .00082 -.00007 |
|
O2B .0881 .1848 .0641 .00656 .00290 .00376 .00040 .00167 .00020 |
|
O3A .3829 .4610 .6463 .00585 .00208 .00637 .00099 .00301 .00122 |
|
O3B .6187 .0399 .8527 .00537 .00188 .00610 .00096 .00256 .00082 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 400 K |
|
_database_code_amcsd 0007505 |
|
7.0730 8.7374 6.5716 90 113.804 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2438 .4187 .2511 .01300 .00227 .00657 -.00017 -.00039 -.00045 |
|
Ti .5114 .2533 .7497 .00599 .00236 .00386 .00040 .00106 -.00036 |
|
Si .7488 .4327 .2493 .00270 .00083 .00271 .00019 .00051 .00022 |
|
O1 .7487 .3213 .7481 .00388 .00250 .00942 -.00012 .00322 .00015 |
|
O2A .9102 .3160 .4346 .00733 .00337 .00252 .00034 .00030 -.00014 |
|
O2B .0879 .1848 .0639 .00665 .00320 .00518 .00019 .00201 .00035 |
|
O3A .3829 .4606 .6466 .00648 .00238 .00663 .00066 .00288 .00076 |
|
O3B .6184 .0395 .8524 .00662 .00197 .00611 .00091 .00301 .00074 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 430 K |
|
_database_code_amcsd 0007506 |
|
7.0715 8.7365 6.5717 90 113.788 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2459 .4187 .2515 .01387 .00198 .00527 .00017 -.00076 -.00030 |
|
Ti .5096 .2530 .7497 .00618 .00206 .00364 .00058 .00115 -.00003 |
|
Si .7481 .4328 .2489 .00288 .00113 .00222 -.00013 .00063 -.00025 |
|
O1 .7490 .3207 .7488 .00382 .00252 .00929 -.00056 .00314 -.00068 |
|
O2A .9102 .3160 .4342 .00698 .00307 .00455 .00006 .00070 -.00055 |
|
O2B .0885 .1839 .0642 .00760 .00339 .00354 .00074 .00156 .00113 |
|
O3A .3832 .4603 .6468 .00631 .00231 .00741 .00115 .00351 .00149 |
|
O3B .6183 .0398 .8528 .00615 .00208 .00494 .00045 .00226 -.00023 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 440 K |
|
_database_code_amcsd 0007507 |
|
7.0701 8.7405 6.5747 90 113.773 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2468 .4187 .2535 .01501 .00223 .00500 .00168 -.00057 -.00003 |
|
Ti .5061 .2511 .7509 .00715 .00242 .00381 .00097 .00105 .00002 |
|
Si .7504 .4326 .2491 .00345 .00131 .00223 -.00185 .00074 -.00031 |
|
O1 .7467 .3204 .7450 .00499 .00263 .01049 -.00106 .00413 -.00158 |
|
O2A .9118 .3175 .4351 .00715 .00352 .00437 .00024 .00058 -.00097 |
|
O2B .0901 .1849 .0660 .00753 .00353 .00626 .00119 .00257 .00203 |
|
O3A .3816 .4591 .6458 .00606 .00297 .00698 .00035 .00305 .00018 |
|
O3B .6170 .0385 .8517 .00733 .00158 .00533 .00138 .00269 .00124 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 450 K |
|
_database_code_amcsd 0007508 |
|
7.0706 8.7416 6.5751 90 113.768 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2432 .4186 .2509 .01455 .00225 .00595 .00226 -.00031 .00180 |
|
Ti .5012 .2515 .7503 .00766 .00230 .00402 .00103 .00113 0 |
|
Si .7509 .4328 .2511 .00307 .00129 .00251 .00079 .00049 .00037 |
|
O1 .7486 .3210 .7507 .00498 .00285 .00966 .00299 .00335 -.00005 |
|
O2A .9112 .3155 .4366 .00670 .00483 .00186 -.00067 -.00234 .00013 |
|
O2B .0889 .1834 .0659 .00875 .00235 .00657 .00214 .00458 .00072 |
|
O3A .3837 .4600 .6471 .00462 .00053 .01064 -.00127 .00464 .00372 |
|
O3B .6185 .0391 .8531 .00814 .00499 .00372 .00347 .00181 .00573 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 500 K |
|
_database_code_amcsd 0007509 |
|
7.0719 8.7464 6.5783 90 113.751 90 A2/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .25 .6689 .5 .01819 .00317 .00842 .00039 |
|
Ti .5 .5 0 .01018 .00324 .00547 .00090 .00193 -.00047 |
|
Si .75 .6827 .5 .00547 .00164 .00279 .00092 |
|
O1 .75 .5703 0 .00472 .00301 .01120 .00356 |
|
O2A .9113 .5658 .6857 .00949 .00396 .00606 .00093 .00220 .00020 |
|
O3A .3829 .7108 .8974 .00807 .00274 .00767 .00096 .00365 .00121 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 600 K |
|
_database_code_amcsd 0007510 |
|
7.0730 8.7508 6.5824 90 113.729 90 A2/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .25 .6690 .5 .01952 .00298 .00874 .00021 |
|
Ti .5 .5 0 .00915 .00303 .00644 .00088 .00209 -.00001 |
|
Si .75 .6827 .5 .00486 .00180 .00243 .00070 |
|
O1 .75 .5699 0 .00657 .00289 .01281 .00506 |
|
O2A .9104 .5665 .6846 .00951 .00421 .00567 .00086 .00183 -.00001 |
|
O3A .3828 .7106 .8976 .00767 .00297 .00912 .00103 .00379 .00124 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 700 K |
|
_database_code_amcsd 0007511 |
|
7.0726 8.7558 6.5859 90 113.699 90 A2/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .25 .6692 .5 .01976 .00412 .01190 .00117 |
|
Ti .5 .5 0 .00967 .00404 .00743 .00059 .00246 -.00067 |
|
Si .75 .6819 .5 .00537 .00220 .00401 .00124 |
|
O1 .75 .5699 0 .00563 .00399 .01387 .00394 |
|
O2A .9099 .5677 .6827 .01022 .00504 .00797 .00124 .00239 .00069 |
|
O3A .3825 .7090 .8973 .00979 .00341 .01018 .00090 .00505 .00081 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 295 K |
|
_database_code_amcsd 0007739 |
|
5.4139 5.6012 7.7769 90 90.183 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .01234 .01058 .00980 .00007 .00043 -.00006 |
|
Na1 0 0 .5 .01907 .01714 .01560 -.00279 -.00015 .00219 |
|
Na2 -.0121 .4492 .2526 .02640 .02251 .02763 -.00478 .00075 .00036 |
|
F1 .1016 .0442 .2188 .02684 .02513 .01207 .00032 -.00368 -.00188 |
|
F2 .2278 .3267 .5450 .02001 .01993 .02650 -.00912 .00377 -.00025 |
|
F3 .1622 .2687 .9383 .02120 .01781 .02973 -.00597 .00077 .00602 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 373 K |
|
_database_code_amcsd 0007740 |
|
5.4306 5.6069 7.7944 90 90.155 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .01247 .01059 .00988 .00007 .00044 -.00006 |
|
Na1 0 0 .5 .01929 .01716 .01572 -.00281 -.00013 .00220 |
|
Na2 -.0121 .4492 .2526 .02666 .02254 .02782 -.00480 .00078 .00036 |
|
F1 .1016 .0442 .2188 .02711 .02517 .01218 .00032 -.00369 -.00189 |
|
F2 .2278 .3267 .5450 .02025 .01995 .02668 -.00917 .00381 -.00025 |
|
F3 .1622 .2687 .9383 .02144 .01783 .02993 -.00599 .00079 .00604 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 473 K |
|
_database_code_amcsd 0007741 |
|
5.4544 5.6155 7.8220 90 90.118 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .01445 .01304 .01227 -.00018 .00065 -.00026 |
|
Na1 0 0 .5 .02344 .02155 .01941 -.00373 -.00017 .00232 |
|
Na2 -.0111 .4510 .2521 .03310 .02923 .03424 -.00608 .00130 .00122 |
|
F1 .0998 .0432 .2184 .03351 .03298 .01463 .00059 -.00371 -.00283 |
|
F2 .2286 .3266 .5442 .02516 .02502 .03253 -.01167 .00488 .00053 |
|
F3 .1630 .2678 .9398 .02678 .02256 .03817 -.00775 .00202 .00754 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 573 K |
|
_database_code_amcsd 0007742 |
|
5.4766 5.6227 7.8461 90 90.089 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .01613 .01573 .01457 -.00051 -.00011 -.00040 |
|
Na1 0 0 .5 .02796 .02697 .02514 -.00450 -.00108 .00241 |
|
Na2 -.0096 .4542 .2519 .03989 .03667 .04245 -.00621 -.00067 .00024 |
|
F1 .0967 .0418 .2182 .04174 .04682 .01739 .00146 -.00569 -.00507 |
|
F2 .2299 .3264 .5433 .02909 .03345 .04014 -.01292 .00537 -.00037 |
|
F3 .1640 .2680 .9413 .03321 .02779 .04851 -.01068 -.00001 .00770 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 673 K |
|
_database_code_amcsd 0007743 |
|
5.5022 5.6284 7.8725 90 90.055 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .01945 .01900 .01648 -.00025 .00024 -.00100 |
|
Na1 0 0 .5 .03430 .03111 .02897 -.00549 -.00115 .00182 |
|
Na2 -.0093 .4576 .2517 .04924 .04434 .04934 -.00780 .00013 .00104 |
|
F1 .0944 .0398 .2180 .05013 .05849 .02056 .00215 -.00719 -.00530 |
|
F2 .2310 .3262 .5423 .03498 .03957 .04757 -.01588 .00704 -.00164 |
|
F3 .1651 .2668 .9430 .04057 .03349 .05550 -.01306 .00131 .00830 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 800 K |
|
_database_code_amcsd 0007744 |
|
5.5395 5.6378 7.9085 90 90.011 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .02440 .02331 .02191 .00044 -.00004 .00027 |
|
Na1 0 0 .5 .04294 .04042 .03838 -.00589 -.00093 .00132 |
|
Na2 -.0075 .4645 .2510 .06223 .05993 .06305 -.00725 .00058 .00153 |
|
F1 .0888 .0342 .2179 .06940 .08527 .02738 .00166 -.00963 -.00789 |
|
F2 .2335 .3250 .5399 .04816 .05065 .06356 -.02192 .00990 -.00340 |
|
F3 .1679 .2646 .9476 .05498 .04227 .07949 -.01621 .00266 .01558 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 820 K |
|
Note: beta angle has been altered in order to reproduce bond lengths |
|
_database_code_amcsd 0007745 |
|
5.5443 5.6391 7.9127 90 90.098 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .02405 .02436 .02194 .00052 -.00013 -.00005 |
|
Na1 0 0 .5 .04382 .04116 .04030 -.00662 -.00035 .00070 |
|
Na2 -.0074 .4657 .2511 .06227 .06293 .06527 -.00784 .00090 .00238 |
|
F1 .0873 .0331 .2177 .07062 .09145 .02857 .00344 -.00926 -.00786 |
|
F2 .2341 .3247 .5399 .04837 .05190 .06694 -.02314 .01093 -.00289 |
|
F3 .1680 .2642 .9486 .05589 .04528 .07890 -.01709 .00129 .01477 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 840 K |
|
_database_code_amcsd 0007746 |
|
5.5558 5.6437 7.9263 90 90.001 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .02563 .02502 .02326 .00082 .00040 .00045 |
|
Na1 0 0 .5 .04577 .04314 .04277 -.00544 -.00116 .00212 |
|
Na2 -.0072 .4675 .2509 .06496 .06740 .06875 -.00792 .00129 .00306 |
|
F1 .0858 .0317 .2179 .07351 .09534 .03171 .00326 -.00877 -.00838 |
|
F2 .2351 .3240 .5388 .04939 .05567 .07315 -.02429 .01265 -.00352 |
|
F3 .1684 .2637 .9500 .05921 .04693 .08735 -.01838 .00123 .01652 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 860 K |
|
_database_code_amcsd 0007747 |
|
5.5659 5.6420 7.9322 90 89.989 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .02525 .02643 .02471 .00104 -.00011 .00038 |
|
Na1 0 0 .5 .04714 .04335 .04392 -.00400 -.00164 .00102 |
|
Na2 -.0065 .4694 .2520 .06677 .07038 .07084 -.00877 -.00089 .00240 |
|
F1 .0838 .0313 .2170 .07780 .09965 .03284 .00312 -.01190 -.00855 |
|
F2 .2356 .3231 .5387 .05290 .05871 .07926 -.02581 .01333 -.00187 |
|
F3 .1687 .2638 .9507 .06351 .04812 .09296 -.02010 .00034 .01992 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 880 K |
|
_database_code_amcsd 0007748 |
|
5.5732 5.6414 7.9365 90 89.990 90 P2_1/n |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .02643 .02647 .02491 .00150 .00038 -.00036 |
|
Na1 0 0 .5 .05031 .04616 .04514 -.00526 .00017 .00036 |
|
Na2 -.0060 .4715 .2517 .07099 .07352 .07286 -.00949 .00010 .00177 |
|
F1 .0816 .0295 .2172 .08614 .10322 .03367 .00525 -.01038 -.00778 |
|
F2 .2374 .3224 .5388 .05455 .06488 .08424 -.02609 .01380 -.00251 |
|
F3 .1704 .2628 .9521 .06731 .05133 .09447 -.02153 -.00110 .01937 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 890 K |
|
_database_code_amcsd 0007749 |
|
5.6323 5.6270 7.9580 90 90 90 Immm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .02372 .02176 .02917 0 0 0 |
|
Na1 0 0 .5 .10646 .04986 .04427 0 0 0 |
|
Na2 0 .5 .2515 .10782 .07195 .08872 0 0 0 |
|
F1 0 0 .2192 .26249 .19499 .02296 0 0 0 |
|
F2 .2335 .2166 0 .15988 .11268 .21482 -.07917 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 900 K |
|
_database_code_amcsd 0007750 |
|
5.6333 5.6273 7.9619 90 90 90 Immm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .03741 .02865 .03294 0 0 0 |
|
Na1 0 0 .5 .11585 .05430 .04519 0 0 0 |
|
Na2 0 .5 .2501 .12100 .07360 .08645 0 0 0 |
|
F1 0 0 .2186 .35950 .16307 .02584 0 0 0 |
|
F2 .2335 .2160 0 .17059 .11553 .20592 -.07980 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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